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Molecular Structure Section in China
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Molecular Structure Section in China

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Molecular Structure".

Deadline for manuscript submissions: closed (31 December 2021) | Viewed by 8772

Special Issue Editor

Prof. Dr. Libing Liu

E-Mail Website
Guest Editor
Department of Nutrition and Health, China Agricultural University, Beijing, China
Interests: multifunctional conjugated polymer; self-assembled biocomposite; early detection nutrition and health; nutritional intervention
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Because of the continuous progress of fluorescence microscopy, imaging methods, labeling reagents, fluorescence physical processes, and data processing, optics-related technology has become the most powerful tool in life science and materials chemistry research. Using the principles, language, and tools of chemistry, we can understand the problems of life and reveal advances in the chemical essence of life. The main aims of this Special Issue on “Molecular Structure Section in China” are to provide a high-level exchange platform for scientific researchers in the fields of fluorescent dye display and molecular probes, photophysics and photochemistry, biophysics, chemical biology and translational medicine, and many other fields, fully exchanging the latest research achievements in relevant fields in China. This issue is devoted to reports of new and original research or review articles, and new methodologies or insights for understanding the biology of a system are particularly welcome.

Prof. Dr. Libing Liu
Guest Editor

Manuscript Submission Information

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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • fluorescent probe
  • protein labeling
  • biological analysis
  • chemical labeling
  • bioimaging
  • polyvalent display
  • dynamic imaging
  • biorthogonal
  • biomolecular recognition
  • biomolecule self-assembly
  • molecular recognition and assembly
  • biological supramolecules
  • functional regulation
  • supramolecular self-assembly

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Published Papers (3 papers)

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Research

18 pages, 1810 KiB  
Article
In Silico Structure-Guided Optimization and Molecular Simulation Studies of 3-Phenoxy-4-(3-trifluoromethylphenyl)pyridazines as Potent Phytoene Desaturase Inhibitors
by Lijun Yang, Dawei Wang, Dejun Ma, Di Zhang, Nuo Zhou, Jing Wang, Han Xu and Zhen Xi
Molecules 2021, 26(22), 6979; https://doi.org/10.3390/molecules26226979 - 19 Nov 2021
Cited by 5 | Viewed by 2813
Abstract
A series of novel 3-phenoxy-4-(3-trifluoromethylphenyl)pyridazines 2–5 were designed, based on the structure of our previous lead compound 1 through the in silico structure-guided optimization approach. The results showed that some of these new compounds showed a good herbicidal activity at the [...] Read more.
A series of novel 3-phenoxy-4-(3-trifluoromethylphenyl)pyridazines 2–5 were designed, based on the structure of our previous lead compound 1 through the in silico structure-guided optimization approach. The results showed that some of these new compounds showed a good herbicidal activity at the rate of 750 g ai/ha by both pre- and post-emergence applications, especially compound 2a, which displayed a comparable pre-emergence herbicidal activity to diflufenican at 300–750 g ai/ha, and a higher post-emergence herbicidal activity than diflufenican at the rates of 300–750 g ai/ha. Additionally, 2a was safe to wheat by both pre- and post-emergence applications at 300 g ai/ha, showing the compound’s potential for weed control in wheat fields. Our molecular simulation studies revealed the important factors involved in the interaction between 2a and Synechococcus PDS. This work provided a lead compound for weed control in wheat fields. Full article
(This article belongs to the Special Issue Molecular Structure Section in China)
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12 pages, 38564 KiB  
Article
Synthesis, Crystal Structure and Bioactivity of Phenazine-1-carboxylic Acylhydrazone Derivatives
by Shouting Wu, Xi Liang, Fang Luo, Hua Liu, Lingyi Shen, Xianjiong Yang, Yali Huang, Hong Xu, Ning Wu, Qilong Zhang and Carl Redshaw
Molecules 2021, 26(17), 5320; https://doi.org/10.3390/molecules26175320 - 1 Sep 2021
Cited by 6 | Viewed by 2889
Abstract
A phenazine-1-carboxylic acid intermediate was synthesized from the reaction of aniline and 2-bromo-3-nitro-benzoic acid. It was then esterified and reacted with hydrazine hydrate to afford phenazine-1-carboxylic hydrazine. Finally, 10 new hydrazone compounds 3a–3j were obtained by the condensation reaction of phenazine-1-carboxylic [...] Read more.
A phenazine-1-carboxylic acid intermediate was synthesized from the reaction of aniline and 2-bromo-3-nitro-benzoic acid. It was then esterified and reacted with hydrazine hydrate to afford phenazine-1-carboxylic hydrazine. Finally, 10 new hydrazone compounds 3a–3j were obtained by the condensation reaction of phenazine-1-carboxylic acid hydrazide and the respective aldehyde-containing compound. The structures were characterized by 1H and 13C NMR spectroscopy, MS and single crystal X-ray diffraction. The antitumor activity of the target compounds in vitro (HeLa and A549) was determined by thiazolyl blue tetrazolium bromide. The results showed that compound (E)-N′-(2-hydroxy-4-(2-(piperidine-1-yl) ethoxy) benzyl) phenazine-1-carbonyl hydrazide 3d exhibited good cytotoxic activity. Full article
(This article belongs to the Special Issue Molecular Structure Section in China)
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19 pages, 2164 KiB  
Article
Molecular Modifications and Control of Processes to Facilitate the Synergistic Degradation of Polybrominated Diphenyl Ethers in Soil by Plants and Microorganisms Based on Queuing Scoring Method
by Tong Wu, Yu Li, Hailin Xiao and Mingli Fu
Molecules 2021, 26(13), 3911; https://doi.org/10.3390/molecules26133911 - 26 Jun 2021
Cited by 3 | Viewed by 2331
Abstract
In this paper, a combination of modification of the source and regulation of the process was used to control the degradation of PBDEs by plants and microorganisms. First, the key proteins that can degrade PBDEs in plants and microorganisms were searched in the [...] Read more.
In this paper, a combination of modification of the source and regulation of the process was used to control the degradation of PBDEs by plants and microorganisms. First, the key proteins that can degrade PBDEs in plants and microorganisms were searched in the PDB (Protein Data Bank), and a molecular docking method was used to characterize the binding ability of PBDEs to two key proteins. Next, the synergistic binding ability of PBDEs to the two key proteins was evaluated based on the queuing integral method. Based on this, three groups of three-dimensional quantitative structure-activity relationship (3D-QSAR) models of plant-microbial synergistic degradation were constructed. A total of 30 PBDE derivatives were designed using BDE-3 as the template molecule. Among them, the effect on the synergistic degradation of six PBDE derivatives, including BDE-3-4, was significantly improved (increased by more than 20%) and the environment-friendly and functional evaluation parameters were improved. Subsequently, studies on the synergistic degradation of PBDEs and their derivatives by plants and microorganisms, based on the molecular docking method, found that the addition of lipophilic groups by modification is beneficial to enhance the efficiency of synergistic degradation of PBDEs by plants and microorganisms. Further, while docking PBDEs, the number of amino acids was increased and the binding bond length was decreased compared to the template molecules, i.e., PBDE derivatives could be naturally degraded more efficiently. Finally, molecular dynamics simulation by the Taguchi orthogonal experiment and a full factorial experimental design were used to simulate the effects of various regulatory schemes on the synergistic degradation of PBDEs by plants and microorganisms. It was found that optimal regulation occurred when the appropriate amount of carbon dioxide was supplied to the plant and microbial systems. This paper aims to provide theoretical support for enhancing the synergistic degradation of PBDEs by plants and microorganisms in e-waste dismantling sites and their surrounding polluted areas, as well as, realize the research and development of green alternatives to PBDE flame retardants. Full article
(This article belongs to the Special Issue Molecular Structure Section in China)
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